(1,3,6,9-Tetraacetyloxy-[1,4]benzodioxino[3,2-a]oxanthren-11-yl) acetate
| Internal ID | 25d3b0ac-7590-4f60-b384-fa4dc7c685d4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (1,3,6,9-tetraacetyloxy-[1,4]benzodioxino[3,2-a]oxanthren-11-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H20O14/c1-11(29)34-16-6-18(36-13(3)31)24-20(8-16)40-27-23(39-24)10-22(38-15(5)33)26-28(27)42-25-19(37-14(4)32)7-17(35-12(2)30)9-21(25)41-26/h6-10H,1-5H3 |
| InChI Key | ONZHILKXNGEYML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H20O14 |
| Molecular Weight | 580.40 g/mol |
| Exact Mass | 580.08530531 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1,3,6,9-Tetraacetyloxy-[1,4]benzodioxino[3,2-a]oxanthren-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1369-tetraacetyloxy-14benzodioxino32-aoxanthren-11-yl-acetate.jpg "2D Structure of (1,3,6,9-Tetraacetyloxy-[1,4]benzodioxino[3,2-a]oxanthren-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | - | 0.7276 | 72.76% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6034 | 60.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9376 | 93.76% |
| OATP1B3 inhibitior | + | 0.8708 | 87.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9409 | 94.09% |
| P-glycoprotein inhibitior | + | 0.8687 | 86.87% |
| P-glycoprotein substrate | - | 0.8940 | 89.40% |
| CYP3A4 substrate | - | 0.5876 | 58.76% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8384 | 83.84% |
| CYP3A4 inhibition | - | 0.7552 | 75.52% |
| CYP2C9 inhibition | - | 0.9740 | 97.40% |
| CYP2C19 inhibition | - | 0.8989 | 89.89% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | + | 0.5530 | 55.30% |
| CYP2C8 inhibition | - | 0.8543 | 85.43% |
| CYP inhibitory promiscuity | - | 0.7261 | 72.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4966 | 49.66% |
| Eye corrosion | - | 0.9503 | 95.03% |
| Eye irritation | - | 0.8291 | 82.91% |
| Skin irritation | - | 0.7481 | 74.81% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8824 | 88.24% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6827 | 68.27% |
| skin sensitisation | - | 0.9035 | 90.35% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6323 | 63.23% |
| Acute Oral Toxicity (c) | III | 0.6059 | 60.59% |
| Estrogen receptor binding | + | 0.8482 | 84.82% |
| Androgen receptor binding | + | 0.7996 | 79.96% |
| Thyroid receptor binding | + | 0.5879 | 58.79% |
| Glucocorticoid receptor binding | + | 0.7995 | 79.95% |
| Aromatase binding | + | 0.6402 | 64.02% |
| PPAR gamma | + | 0.7070 | 70.70% |
| Honey bee toxicity | - | 0.7085 | 70.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9416 | 94.16% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.47% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.23% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.70% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.61% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.08% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.21% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.48% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.03% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 11082436 |
| LOTUS | LTS0229734 |
| wikiData | Q105195232 |